4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine

C17H24N4OS — CID 97467047

IUPAC4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine
SMILESc1cc(CN2CCc3ncc(CN4CCOCC4)n3CC2)cs1
InChIInChI=1S/C17H24N4OS/c1-3-19(12-15-2-10-23-14-15)4-5-21-16(11-18-17(1)21)13-20-6-8-22-9-7-20/h2,10-11,14H,1,3-9,12-13H2
InChIKeyIJHXVDVZJWRSRB-UHFFFAOYSA-N
MW332.47 g/mol
LogP1.84
Rot. Bonds4

About 4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine

4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine (PubChem CID 97467047) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine
PubChem CID97467047
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine
SMILESc1cc(CN2CCc3ncc(CN4CCOCC4)n3CC2)cs1
InChIInChI=1S/C17H24N4OS/c1-3-19(12-15-2-10-23-14-15)4-5-21-16(11-18-17(1)21)13-20-6-8-22-9-7-20/h2,10-11,14H,1,3-9,12-13H2
InChIKeyIJHXVDVZJWRSRB-UHFFFAOYSA-N
XLogP1.84
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine?
The IUPAC name of 4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine (CID 97467047) is 4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine is c1cc(CN2CCc3ncc(CN4CCOCC4)n3CC2)cs1.
What is the InChIKey of 4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine?
The InChIKey is IJHXVDVZJWRSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-3-19(12-15-2-10-23-14-15)4-5-21-16(11-18-17(1)21)13-20-6-8-22-9-7-20/h2,10-11,14H,1,3-9,12-13H2.
What are the key properties of 4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine?
4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine has a molecular weight of 332.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine is sourced from PubChem (CID 97467047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).